2024-07-13_00000089|hard|8VEJ

De novo designed cholic acid binder: CHD_buttress; X-ray diffraction 3.59Å

Protein #1 253 residues (96% resolved)

Raw Sequence ...

PIPSAEIFEDFLDWYTSGKAGEEIIESTDKRVEAIVEELGGELTEEMKEALAMARAAMAAFEKEGDVFRLASVGATAALMVWFHLRNIPLAGIARAWLLMLAQLEAGADVDTALAAAAEVLREYGVSEELVAAAAAEARALVESARRRGLTPFELASLAALAAARLLFTARNNPLAKIIQAALDLYNRTVDMSTEEAVEAALEAMKELGASEESLERLKELVESARKRGIELTPFEVALLAYYVLVLDYLKKS

Canonical Sequence ...

Non polymer #2 CHD

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Biounit #1 monomer

Biounit #2 monomer

Reference